methyl (2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-4,15,17-trimethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-7-carboxylate

C32H33N5O5 — CID 134146314

IUPACmethyl (2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-4,15,17-trimethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-7-carboxylate
SMILESCOC(=O)c1ccc2cc1CN(C)C(=O)[C@H](Nc1ccc3c(N)nccc3c1)c1ccc(c(C)c1)[C@@H](C)COC(=O)N2
InChIInChI=1S/C32H33N5O5/c1-18-13-21-5-8-25(18)19(2)17-42-32(40)36-24-7-10-27(31(39)41-4)22(15-24)16-37(3)30(38)28(21)35-23-6-9-26-20(14-23)11-12-34-29(26)33/h5-15,19,28,35H,16-17H2,1-4H3,(H2,33,34)(H,36,40)/t19-,28+/m0/s1
InChIKeyCEVDMQKZKKCGLK-HMILPKGGSA-N
MW567.65 g/mol
LogP5.39
Rot. Bonds3

About methyl (2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-4,15,17-trimethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-7-carboxylate

methyl (2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-4,15,17-trimethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-7-carboxylate (PubChem CID 134146314) has the molecular formula C32H33N5O5 and a molecular weight of 567.65 g/mol. Its IUPAC name is methyl (2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-4,15,17-trimethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-7-carboxylate.

Molecular Properties

Compound Namemethyl (2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-4,15,17-trimethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-7-carboxylate
PubChem CID134146314
Molecular FormulaC32H33N5O5
Molecular Weight567.65 g/mol
Exact Mass567.25
IUPAC Namemethyl (2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-4,15,17-trimethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-7-carboxylate
SMILESCOC(=O)c1ccc2cc1CN(C)C(=O)[C@H](Nc1ccc3c(N)nccc3c1)c1ccc(c(C)c1)[C@@H](C)COC(=O)N2
InChIInChI=1S/C32H33N5O5/c1-18-13-21-5-8-25(18)19(2)17-42-32(40)36-24-7-10-27(31(39)41-4)22(15-24)16-37(3)30(38)28(21)35-23-6-9-26-20(14-23)11-12-34-29(26)33/h5-15,19,28,35H,16-17H2,1-4H3,(H2,33,34)(H,36,40)/t19-,28+/m0/s1
InChIKeyCEVDMQKZKKCGLK-HMILPKGGSA-N
XLogP5.39
TPSA135.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.65
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl (2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-4,15,17-trimethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-4,15,17-trimethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-7-carboxylate?
The IUPAC name of methyl (2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-4,15,17-trimethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-7-carboxylate (CID 134146314) is methyl (2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-4,15,17-trimethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-7-carboxylate.
What is the SMILES notation for methyl (2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-4,15,17-trimethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-7-carboxylate?
The canonical SMILES for methyl (2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-4,15,17-trimethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-7-carboxylate is COC(=O)c1ccc2cc1CN(C)C(=O)[C@H](Nc1ccc3c(N)nccc3c1)c1ccc(c(C)c1)[C@@H](C)COC(=O)N2.
What is the InChIKey of methyl (2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-4,15,17-trimethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-7-carboxylate?
The InChIKey is CEVDMQKZKKCGLK-HMILPKGGSA-N. The full InChI is InChI=1S/C32H33N5O5/c1-18-13-21-5-8-25(18)19(2)17-42-32(40)36-24-7-10-27(31(39)41-4)22(15-24)16-37(3)30(38)28(21)35-23-6-9-26-20(14-23)11-12-34-29(26)33/h5-15,19,28,35H,16-17H2,1-4H3,(H2,33,34)(H,36,40)/t19-,28+/m0/s1.
What are the key properties of methyl (2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-4,15,17-trimethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-7-carboxylate?
methyl (2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-4,15,17-trimethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-7-carboxylate has a molecular weight of 567.65 g/mol, XLogP of 5.39, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-4,15,17-trimethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-7-carboxylate is sourced from PubChem (CID 134146314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).